N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine

C18H23N3O — CID 154865454

IUPACN-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
SMILESc1ccc(-n2ccc(CNC3CC4(CCOCC4)C3)n2)cc1
InChIInChI=1S/C18H23N3O/c1-2-4-17(5-3-1)21-9-6-15(20-21)14-19-16-12-18(13-16)7-10-22-11-8-18/h1-6,9,16,19H,7-8,10-14H2
InChIKeyBVVPZPANRKUWHC-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.92
Rot. Bonds4

About N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine

N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine (PubChem CID 154865454) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine.

Molecular Properties

Compound NameN-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
PubChem CID154865454
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC NameN-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
SMILESc1ccc(-n2ccc(CNC3CC4(CCOCC4)C3)n2)cc1
InChIInChI=1S/C18H23N3O/c1-2-4-17(5-3-1)21-9-6-15(20-21)14-19-16-12-18(13-16)7-10-22-11-8-18/h1-6,9,16,19H,7-8,10-14H2
InChIKeyBVVPZPANRKUWHC-UHFFFAOYSA-N
XLogP2.92
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
The IUPAC name of N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine (CID 154865454) is N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine.
What is the SMILES notation for N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
The canonical SMILES for N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine is c1ccc(-n2ccc(CNC3CC4(CCOCC4)C3)n2)cc1.
What is the InChIKey of N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
The InChIKey is BVVPZPANRKUWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-4-17(5-3-1)21-9-6-15(20-21)14-19-16-12-18(13-16)7-10-22-11-8-18/h1-6,9,16,19H,7-8,10-14H2.
What are the key properties of N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine has a molecular weight of 297.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine is sourced from PubChem (CID 154865454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).